iprovalicarb_CONF432_water

Title:	iprovalicarb_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398923
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF432_water
O	2.252170	-2.012727	-1.513796
O	0.408222	2.819098	0.037668
O	0.546037	1.530991	-1.815654
N	0.822869	-1.201691	0.042567
N	1.988280	1.277771	-0.088580
C	2.700729	0.176415	-0.686701
C	4.035463	-0.086607	0.035957
C	1.887700	-1.116134	-0.754802
C	-0.038123	-2.370819	0.150970
C	4.934246	1.142999	-0.018227
C	3.866888	-0.583203	1.468644
C	-1.481997	-1.925334	0.184062
C	0.345154	-3.221360	1.356086
C	0.941209	1.855241	-0.709282
C	-2.343967	-2.249909	-0.856231
C	-1.981031	-1.164794	1.239955
C	-4.163445	-1.049191	0.195584
C	-3.665186	-1.822095	-0.849041
C	-3.297956	-0.732472	1.242073
C	-0.838068	3.419720	-0.383220
C	-5.574803	-0.543255	0.184284
C	-0.938997	4.731185	0.363198
C	-1.995415	2.489662	-0.075496
H	2.941774	0.429198	-1.723019
H	4.522460	-0.878448	-0.538426
H	0.112257	-2.961446	-0.752781
H	5.934252	0.893747	0.338121
H	4.561570	1.954184	0.610007
H	5.030621	1.524238	-1.036124
H	3.351590	0.139724	2.105346
H	3.319896	-1.525431	1.522959
H	4.846401	-0.756465	1.915815
H	0.649164	-0.442288	0.685537
H	2.241325	1.593316	0.836503
H	-0.297566	-4.099305	1.422563
H	1.376688	-3.564563	1.269254
H	0.250710	-2.662000	2.287701
H	-1.981101	-2.845750	-1.685616
H	-1.339825	-0.899447	2.073287
H	-4.315088	-2.093036	-1.672773
H	-3.660048	-0.137588	2.072520
H	-0.792622	3.619110	-1.456064
H	-5.623780	0.466616	-0.228634
H	-6.222102	-1.173018	-0.425275
H	-5.994170	-0.498500	1.189171
H	-0.098581	5.387816	0.137299
H	-1.851544	5.247707	0.066816
H	-0.979100	4.575656	1.442510
H	-2.050610	2.272768	0.992467
H	-1.923458	1.546578	-0.617202
H	-2.932125	2.964596	-0.368759

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.229955
O2	C14	1.330800
O2	C20	1.446075
O3	C14	1.218753
N4	C9	1.455994
N4	C8	1.333035
N4	H33	1.010088
N5	C6	1.441637
N5	C14	1.347257
N5	H34	1.009643
C6	C7	1.540432
C6	H24	1.093598
C6	C8	1.528508
C7	C10	1.524033
C7	H25	1.092746
C7	C11	1.525653
C9	H26	1.090055
C9	C13	1.524016
C9	C12	1.511398
C10	H28	1.091598
C10	H27	1.090469
C10	H29	1.091213
C11	H31	1.090846
C11	H32	1.090609
C11	H30	1.092495
C12	C15	1.389443
C12	C16	1.393688
C13	H36	1.090592
C13	H37	1.090738
C13	H35	1.090090
C15	H38	1.083779
C15	C18	1.388775
C16	H39	1.084434
C16	C19	1.386073
C17	C21	1.499343
C17	C19	1.394461
C17	C18	1.391720
C18	H40	1.083659
C19	H41	1.083808
C20	H42	1.092161
C20	C23	1.516296
C20	C22	1.512371
C21	H45	1.089803
C21	H44	1.089569
C21	H43	1.092126
C22	H47	1.089669
C22	H48	1.091197
C22	H46	1.090181
C23	H50	1.089968
C23	H51	1.090409
C23	H49	1.091162

Solvation input


CPCM Dielectric	-0.05367942Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.15691881	Eh
Nuclear Repulsion	2070.67033735	Eh
Electronic Energy	-3108.82725616	Eh
One Electron Energy	-5526.59379587	Eh
Two Electron Energy	2417.76653971	Eh
Potential Energy	-2071.55104233	Eh
Kinetic Energy	1033.39412352	Eh
Virial Ratio	2.00460889
Dispersion correction	-0.027209615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66916	-0.13779	-0.80694
y	6.79442	-5.21996	1.57446
z	11.22035	-8.16097	3.05938
μ [Debye]			8.98299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15691881	Eh
Final Single Point Energy	-1038.18412843
CPCM Dielectric	-0.05367942	Eh
Nuclear Repulsion	2070.67033735	Eh
Dispersion correction	-0.027209615	Eh

Report data

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